USER MOD reduce.3.24.130724 H: found=0, std=0, add=161, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 158 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: B 26 CYS SG : rot 160:sc= 0.726 USER MOD Set 1.2: B 29 CYS SG : rot 80:sc= -1.47 USER MOD Set 1.3: B 32 LYS NZ :NH3+ -169:sc= 1.2 (180deg=1.06) USER MOD Set 1.4: B 34 HIS : no HE2:sc= -2.08 K(o=-2.4,f=-3.1) USER MOD Set 1.5: B 39 CYS SG : rot 50:sc= -0.8 USER MOD Single : B 25 GLN : amide:sc= -1.47 K(o=-1.5,f=-0.32) USER MOD Single : B 28 TYR OH : rot 180:sc= 0 USER MOD Single : B 30 LYS NZ :NH3+ 180:sc= 0.877 (180deg=0.877) USER MOD Single : B 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 41 LYS NZ :NH3+ 158:sc= -0.0913 (180deg=-0.576) USER MOD Single : B 42 LYS NZ :NH3+ 176:sc=-0.00082 (180deg=-0.0427) USER MOD ----------------------------------------------------------------- ATOM 311 N ARG B 23 8.696 3.032 0.255 1.00 0.00 N ATOM 312 CA ARG B 23 7.930 3.918 1.118 1.00 0.00 C ATOM 313 C ARG B 23 7.024 4.814 0.282 1.00 0.00 C ATOM 314 O ARG B 23 6.017 5.302 0.773 1.00 0.00 O ATOM 315 CB ARG B 23 8.864 4.788 1.958 1.00 0.00 C ATOM 316 CG ARG B 23 9.842 3.956 2.784 1.00 0.00 C ATOM 317 CD ARG B 23 9.115 2.941 3.674 1.00 0.00 C ATOM 318 NE ARG B 23 9.940 2.497 4.805 1.00 0.00 N ATOM 319 CZ ARG B 23 9.493 1.754 5.834 1.00 0.00 C ATOM 320 NH1 ARG B 23 8.279 1.183 5.807 1.00 0.00 N ATOM 321 NH2 ARG B 23 10.257 1.607 6.924 1.00 0.00 N ATOM 0 HA ARG B 23 7.321 3.304 1.781 1.00 0.00 H new ATOM 0 HB2 ARG B 23 9.422 5.456 1.302 1.00 0.00 H new ATOM 0 HB3 ARG B 23 8.272 5.416 2.624 1.00 0.00 H new ATOM 0 HG2 ARG B 23 10.526 3.431 2.117 1.00 0.00 H new ATOM 0 HG3 ARG B 23 10.447 4.617 3.405 1.00 0.00 H new ATOM 0 HD2 ARG B 23 8.195 3.386 4.052 1.00 0.00 H new ATOM 0 HD3 ARG B 23 8.828 2.076 3.075 1.00 0.00 H new ATOM 0 HE ARG B 23 10.922 2.772 4.811 1.00 0.00 H new ATOM 0 HH11 ARG B 23 7.675 1.308 4.995 1.00 0.00 H new ATOM 0 HH12 ARG B 23 7.961 0.624 6.598 1.00 0.00 H new ATOM 0 HH21 ARG B 23 11.171 2.057 6.970 1.00 0.00 H new ATOM 0 HH22 ARG B 23 9.925 1.045 7.708 1.00 0.00 H new ATOM 335 N ASP B 24 7.385 5.030 -0.982 1.00 0.00 N ATOM 336 CA ASP B 24 6.527 5.677 -1.962 1.00 0.00 C ATOM 337 C ASP B 24 5.296 4.819 -2.277 1.00 0.00 C ATOM 338 O ASP B 24 4.161 5.277 -2.159 1.00 0.00 O ATOM 339 CB ASP B 24 7.332 5.918 -3.245 1.00 0.00 C ATOM 340 CG ASP B 24 6.596 6.838 -4.211 1.00 0.00 C ATOM 341 OD1 ASP B 24 5.638 6.352 -4.852 1.00 0.00 O ATOM 342 OD2 ASP B 24 7.016 8.010 -4.319 1.00 0.00 O ATOM 0 H ASP B 24 8.294 4.756 -1.355 1.00 0.00 H new ATOM 0 HA ASP B 24 6.178 6.624 -1.550 1.00 0.00 H new ATOM 0 HB2 ASP B 24 8.298 6.355 -2.991 1.00 0.00 H new ATOM 0 HB3 ASP B 24 7.532 4.964 -3.733 1.00 0.00 H new ATOM 347 N GLN B 25 5.550 3.578 -2.704 1.00 0.00 N ATOM 348 CA GLN B 25 4.567 2.674 -3.287 1.00 0.00 C ATOM 349 C GLN B 25 3.716 1.921 -2.261 1.00 0.00 C ATOM 350 O GLN B 25 4.176 1.626 -1.159 1.00 0.00 O ATOM 351 CB GLN B 25 5.299 1.664 -4.179 1.00 0.00 C ATOM 352 CG GLN B 25 6.159 2.361 -5.238 1.00 0.00 C ATOM 353 CD GLN B 25 6.676 1.434 -6.341 1.00 0.00 C ATOM 354 OE1 GLN B 25 7.070 1.917 -7.400 1.00 0.00 O ATOM 355 NE2 GLN B 25 6.653 0.114 -6.128 1.00 0.00 N ATOM 0 H GLN B 25 6.481 3.165 -2.649 1.00 0.00 H new ATOM 0 HA GLN B 25 3.872 3.292 -3.856 1.00 0.00 H new ATOM 0 HB2 GLN B 25 5.930 1.024 -3.562 1.00 0.00 H new ATOM 0 HB3 GLN B 25 4.571 1.017 -4.669 1.00 0.00 H new ATOM 0 HG2 GLN B 25 5.575 3.160 -5.695 1.00 0.00 H new ATOM 0 HG3 GLN B 25 7.011 2.831 -4.746 1.00 0.00 H new ATOM 0 HE21 GLN B 25 6.320 -0.253 -5.237 1.00 0.00 H new ATOM 0 HE22 GLN B 25 6.969 -0.526 -6.857 1.00 0.00 H new ATOM 364 N CYS B 26 2.485 1.565 -2.666 1.00 0.00 N ATOM 365 CA CYS B 26 1.625 0.660 -1.907 1.00 0.00 C ATOM 366 C CYS B 26 2.306 -0.689 -1.790 1.00 0.00 C ATOM 367 O CYS B 26 2.831 -1.214 -2.763 1.00 0.00 O ATOM 368 CB CYS B 26 0.239 0.471 -2.545 1.00 0.00 C ATOM 369 SG CYS B 26 -0.837 -0.702 -1.646 1.00 0.00 S ATOM 0 H CYS B 26 2.063 1.901 -3.532 1.00 0.00 H new ATOM 0 HA CYS B 26 1.469 1.110 -0.927 1.00 0.00 H new ATOM 0 HB2 CYS B 26 -0.260 1.438 -2.599 1.00 0.00 H new ATOM 0 HB3 CYS B 26 0.366 0.120 -3.569 1.00 0.00 H new ATOM 0 HG CYS B 26 -2.078 -0.488 -1.969 1.00 0.00 H new ATOM 374 N ALA B 27 2.292 -1.257 -0.592 1.00 0.00 N ATOM 375 CA ALA B 27 2.925 -2.530 -0.324 1.00 0.00 C ATOM 376 C ALA B 27 2.307 -3.680 -1.129 1.00 0.00 C ATOM 377 O ALA B 27 2.994 -4.624 -1.513 1.00 0.00 O ATOM 378 CB ALA B 27 2.807 -2.775 1.174 1.00 0.00 C ATOM 0 H ALA B 27 1.838 -0.842 0.221 1.00 0.00 H new ATOM 0 HA ALA B 27 3.969 -2.495 -0.635 1.00 0.00 H new ATOM 0 HB1 ALA B 27 3.273 -3.728 1.425 1.00 0.00 H new ATOM 0 HB2 ALA B 27 3.309 -1.973 1.715 1.00 0.00 H new ATOM 0 HB3 ALA B 27 1.755 -2.800 1.457 1.00 0.00 H new ATOM 384 N TYR B 28 0.998 -3.584 -1.364 1.00 0.00 N ATOM 385 CA TYR B 28 0.136 -4.601 -1.938 1.00 0.00 C ATOM 386 C TYR B 28 0.141 -4.531 -3.463 1.00 0.00 C ATOM 387 O TYR B 28 0.389 -5.523 -4.145 1.00 0.00 O ATOM 388 CB TYR B 28 -1.276 -4.325 -1.403 1.00 0.00 C ATOM 389 CG TYR B 28 -2.238 -5.497 -1.427 1.00 0.00 C ATOM 390 CD1 TYR B 28 -3.027 -5.738 -2.567 1.00 0.00 C ATOM 391 CD2 TYR B 28 -2.375 -6.327 -0.300 1.00 0.00 C ATOM 392 CE1 TYR B 28 -3.999 -6.752 -2.555 1.00 0.00 C ATOM 393 CE2 TYR B 28 -3.336 -7.353 -0.292 1.00 0.00 C ATOM 394 CZ TYR B 28 -4.157 -7.558 -1.414 1.00 0.00 C ATOM 395 OH TYR B 28 -5.109 -8.535 -1.399 1.00 0.00 O ATOM 0 H TYR B 28 0.483 -2.732 -1.141 1.00 0.00 H new ATOM 0 HA TYR B 28 0.483 -5.597 -1.664 1.00 0.00 H new ATOM 0 HB2 TYR B 28 -1.191 -3.972 -0.375 1.00 0.00 H new ATOM 0 HB3 TYR B 28 -1.711 -3.512 -1.985 1.00 0.00 H new ATOM 0 HD1 TYR B 28 -2.885 -5.141 -3.455 1.00 0.00 H new ATOM 0 HD2 TYR B 28 -1.741 -6.176 0.561 1.00 0.00 H new ATOM 0 HE1 TYR B 28 -4.624 -6.912 -3.421 1.00 0.00 H new ATOM 0 HE2 TYR B 28 -3.443 -7.984 0.578 1.00 0.00 H new ATOM 0 HH TYR B 28 -5.086 -9.001 -0.537 1.00 0.00 H new ATOM 405 N CYS B 29 -0.154 -3.333 -3.971 1.00 0.00 N ATOM 406 CA CYS B 29 -0.435 -3.032 -5.367 1.00 0.00 C ATOM 407 C CYS B 29 0.747 -2.343 -6.016 1.00 0.00 C ATOM 408 O CYS B 29 1.009 -2.541 -7.200 1.00 0.00 O ATOM 409 CB CYS B 29 -1.642 -2.085 -5.457 1.00 0.00 C ATOM 410 SG CYS B 29 -2.975 -2.477 -4.341 1.00 0.00 S ATOM 0 H CYS B 29 -0.205 -2.502 -3.381 1.00 0.00 H new ATOM 0 HA CYS B 29 -0.640 -3.972 -5.880 1.00 0.00 H new ATOM 0 HB2 CYS B 29 -1.305 -1.068 -5.257 1.00 0.00 H new ATOM 0 HB3 CYS B 29 -2.024 -2.100 -6.478 1.00 0.00 H new ATOM 0 HG CYS B 29 -2.691 -2.032 -3.153 1.00 0.00 H new ATOM 415 N LYS B 30 1.423 -1.500 -5.230 1.00 0.00 N ATOM 416 CA LYS B 30 2.430 -0.582 -5.726 1.00 0.00 C ATOM 417 C LYS B 30 1.823 0.306 -6.824 1.00 0.00 C ATOM 418 O LYS B 30 2.403 0.468 -7.897 1.00 0.00 O ATOM 419 CB LYS B 30 3.719 -1.304 -6.171 1.00 0.00 C ATOM 420 CG LYS B 30 4.470 -2.138 -5.119 1.00 0.00 C ATOM 421 CD LYS B 30 3.808 -3.456 -4.674 1.00 0.00 C ATOM 422 CE LYS B 30 3.652 -4.478 -5.804 1.00 0.00 C ATOM 423 NZ LYS B 30 3.052 -5.729 -5.307 1.00 0.00 N ATOM 0 H LYS B 30 1.279 -1.442 -4.222 1.00 0.00 H new ATOM 0 HA LYS B 30 2.744 0.066 -4.908 1.00 0.00 H new ATOM 0 HB2 LYS B 30 3.465 -1.962 -7.002 1.00 0.00 H new ATOM 0 HB3 LYS B 30 4.408 -0.553 -6.558 1.00 0.00 H new ATOM 0 HG2 LYS B 30 5.459 -2.371 -5.513 1.00 0.00 H new ATOM 0 HG3 LYS B 30 4.617 -1.517 -4.235 1.00 0.00 H new ATOM 0 HD2 LYS B 30 4.402 -3.899 -3.875 1.00 0.00 H new ATOM 0 HD3 LYS B 30 2.825 -3.236 -4.257 1.00 0.00 H new ATOM 0 HE2 LYS B 30 3.028 -4.060 -6.593 1.00 0.00 H new ATOM 0 HE3 LYS B 30 4.626 -4.688 -6.246 1.00 0.00 H new ATOM 0 HZ1 LYS B 30 2.957 -6.404 -6.092 1.00 0.00 H new ATOM 0 HZ2 LYS B 30 3.662 -6.138 -4.570 1.00 0.00 H new ATOM 0 HZ3 LYS B 30 2.113 -5.529 -4.907 1.00 0.00 H new ATOM 437 N GLU B 31 0.636 0.865 -6.547 1.00 0.00 N ATOM 438 CA GLU B 31 -0.146 1.657 -7.490 1.00 0.00 C ATOM 439 C GLU B 31 0.366 3.104 -7.523 1.00 0.00 C ATOM 440 O GLU B 31 1.193 3.494 -6.700 1.00 0.00 O ATOM 441 CB GLU B 31 -1.633 1.581 -7.089 1.00 0.00 C ATOM 442 CG GLU B 31 -2.621 1.866 -8.233 1.00 0.00 C ATOM 443 CD GLU B 31 -4.068 1.706 -7.779 1.00 0.00 C ATOM 444 OE1 GLU B 31 -4.578 0.569 -7.865 1.00 0.00 O ATOM 445 OE2 GLU B 31 -4.635 2.729 -7.332 1.00 0.00 O ATOM 0 H GLU B 31 0.187 0.773 -5.636 1.00 0.00 H new ATOM 0 HA GLU B 31 -0.038 1.258 -8.499 1.00 0.00 H new ATOM 0 HB2 GLU B 31 -1.837 0.588 -6.689 1.00 0.00 H new ATOM 0 HB3 GLU B 31 -1.815 2.293 -6.284 1.00 0.00 H new ATOM 0 HG2 GLU B 31 -2.466 2.879 -8.605 1.00 0.00 H new ATOM 0 HG3 GLU B 31 -2.423 1.188 -9.063 1.00 0.00 H new ATOM 452 N LYS B 32 -0.165 3.873 -8.484 1.00 0.00 N ATOM 453 CA LYS B 32 -0.009 5.298 -8.755 1.00 0.00 C ATOM 454 C LYS B 32 0.645 6.111 -7.639 1.00 0.00 C ATOM 455 O LYS B 32 1.692 6.724 -7.840 1.00 0.00 O ATOM 456 CB LYS B 32 -1.389 5.856 -9.149 1.00 0.00 C ATOM 457 CG LYS B 32 -2.461 5.902 -8.048 1.00 0.00 C ATOM 458 CD LYS B 32 -3.862 6.062 -8.650 1.00 0.00 C ATOM 459 CE LYS B 32 -4.917 6.369 -7.579 1.00 0.00 C ATOM 460 NZ LYS B 32 -4.959 5.345 -6.519 1.00 0.00 N ATOM 0 H LYS B 32 -0.790 3.452 -9.171 1.00 0.00 H new ATOM 0 HA LYS B 32 0.704 5.400 -9.573 1.00 0.00 H new ATOM 0 HB2 LYS B 32 -1.250 6.868 -9.529 1.00 0.00 H new ATOM 0 HB3 LYS B 32 -1.775 5.256 -9.973 1.00 0.00 H new ATOM 0 HG2 LYS B 32 -2.418 4.988 -7.456 1.00 0.00 H new ATOM 0 HG3 LYS B 32 -2.256 6.731 -7.370 1.00 0.00 H new ATOM 0 HD2 LYS B 32 -3.850 6.865 -9.387 1.00 0.00 H new ATOM 0 HD3 LYS B 32 -4.136 5.148 -9.178 1.00 0.00 H new ATOM 0 HE2 LYS B 32 -4.705 7.341 -7.133 1.00 0.00 H new ATOM 0 HE3 LYS B 32 -5.898 6.441 -8.049 1.00 0.00 H new ATOM 0 HZ1 LYS B 32 -5.801 5.493 -5.927 1.00 0.00 H new ATOM 0 HZ2 LYS B 32 -5.001 4.400 -6.951 1.00 0.00 H new ATOM 0 HZ3 LYS B 32 -4.105 5.419 -5.931 1.00 0.00 H new ATOM 474 N GLY B 33 -0.004 6.128 -6.476 1.00 0.00 N ATOM 475 CA GLY B 33 0.396 6.947 -5.347 1.00 0.00 C ATOM 476 C GLY B 33 -0.379 6.669 -4.057 1.00 0.00 C ATOM 477 O GLY B 33 -0.070 7.307 -3.052 1.00 0.00 O ATOM 0 H GLY B 33 -0.834 5.563 -6.295 1.00 0.00 H new ATOM 0 HA2 GLY B 33 1.458 6.791 -5.159 1.00 0.00 H new ATOM 0 HA3 GLY B 33 0.270 7.997 -5.613 1.00 0.00 H new ATOM 481 N HIS B 34 -1.352 5.738 -4.039 1.00 0.00 N ATOM 482 CA HIS B 34 -1.934 5.317 -2.766 1.00 0.00 C ATOM 483 C HIS B 34 -0.939 4.388 -2.060 1.00 0.00 C ATOM 484 O HIS B 34 0.046 3.963 -2.665 1.00 0.00 O ATOM 485 CB HIS B 34 -3.348 4.721 -2.927 1.00 0.00 C ATOM 486 CG HIS B 34 -3.431 3.269 -3.345 1.00 0.00 C ATOM 487 ND1 HIS B 34 -4.049 2.779 -4.477 1.00 0.00 N ATOM 488 CD2 HIS B 34 -2.998 2.138 -2.718 1.00 0.00 C ATOM 489 CE1 HIS B 34 -3.919 1.439 -4.434 1.00 0.00 C ATOM 490 NE2 HIS B 34 -3.303 0.943 -3.353 1.00 0.00 N ATOM 0 H HIS B 34 -1.736 5.280 -4.866 1.00 0.00 H new ATOM 0 HA HIS B 34 -2.095 6.187 -2.130 1.00 0.00 H new ATOM 0 HB2 HIS B 34 -3.874 4.833 -1.979 1.00 0.00 H new ATOM 0 HB3 HIS B 34 -3.887 5.318 -3.663 1.00 0.00 H new ATOM 0 HD1 HIS B 34 -4.513 3.324 -5.204 1.00 0.00 H new ATOM 0 HD2 HIS B 34 -2.452 2.171 -1.786 1.00 0.00 H new ATOM 0 HE1 HIS B 34 -4.289 0.803 -5.224 1.00 0.00 H new ATOM 498 N TRP B 35 -1.191 4.082 -0.783 1.00 0.00 N ATOM 499 CA TRP B 35 -0.311 3.274 0.051 1.00 0.00 C ATOM 500 C TRP B 35 -1.054 2.093 0.667 1.00 0.00 C ATOM 501 O TRP B 35 -2.279 2.063 0.615 1.00 0.00 O ATOM 502 CB TRP B 35 0.277 4.170 1.141 1.00 0.00 C ATOM 503 CG TRP B 35 1.732 3.997 1.399 1.00 0.00 C ATOM 504 CD1 TRP B 35 2.696 3.823 0.469 1.00 0.00 C ATOM 505 CD2 TRP B 35 2.411 4.021 2.676 1.00 0.00 C ATOM 506 NE1 TRP B 35 3.918 3.696 1.086 1.00 0.00 N ATOM 507 CE2 TRP B 35 3.805 3.863 2.447 1.00 0.00 C ATOM 508 CE3 TRP B 35 1.989 4.209 4.003 1.00 0.00 C ATOM 509 CZ2 TRP B 35 4.739 3.891 3.486 1.00 0.00 C ATOM 510 CZ3 TRP B 35 2.914 4.225 5.055 1.00 0.00 C ATOM 511 CH2 TRP B 35 4.286 4.066 4.797 1.00 0.00 C ATOM 0 H TRP B 35 -2.030 4.398 -0.296 1.00 0.00 H new ATOM 0 HA TRP B 35 0.488 2.860 -0.565 1.00 0.00 H new ATOM 0 HB2 TRP B 35 0.096 5.210 0.869 1.00 0.00 H new ATOM 0 HB3 TRP B 35 -0.263 3.985 2.069 1.00 0.00 H new ATOM 0 HD1 TRP B 35 2.532 3.789 -0.598 1.00 0.00 H new ATOM 0 HE1 TRP B 35 4.793 3.503 0.599 1.00 0.00 H new ATOM 0 HE3 TRP B 35 0.938 4.343 4.215 1.00 0.00 H new ATOM 0 HZ2 TRP B 35 5.793 3.779 3.280 1.00 0.00 H new ATOM 0 HZ3 TRP B 35 2.571 4.360 6.070 1.00 0.00 H new ATOM 0 HH2 TRP B 35 4.993 4.079 5.614 1.00 0.00 H new ATOM 522 N ALA B 36 -0.339 1.147 1.296 1.00 0.00 N ATOM 523 CA ALA B 36 -0.983 0.032 1.993 1.00 0.00 C ATOM 524 C ALA B 36 -1.960 0.539 3.064 1.00 0.00 C ATOM 525 O ALA B 36 -2.966 -0.115 3.331 1.00 0.00 O ATOM 526 CB ALA B 36 0.035 -0.975 2.543 1.00 0.00 C ATOM 0 H ALA B 36 0.680 1.135 1.334 1.00 0.00 H new ATOM 0 HA ALA B 36 -1.574 -0.518 1.260 1.00 0.00 H new ATOM 0 HB1 ALA B 36 -0.491 -1.783 3.051 1.00 0.00 H new ATOM 0 HB2 ALA B 36 0.622 -1.385 1.721 1.00 0.00 H new ATOM 0 HB3 ALA B 36 0.698 -0.474 3.248 1.00 0.00 H new ATOM 532 N LYS B 37 -1.708 1.731 3.628 1.00 0.00 N ATOM 533 CA LYS B 37 -2.629 2.401 4.531 1.00 0.00 C ATOM 534 C LYS B 37 -3.905 2.873 3.833 1.00 0.00 C ATOM 535 O LYS B 37 -4.996 2.741 4.385 1.00 0.00 O ATOM 536 CB LYS B 37 -1.934 3.579 5.215 1.00 0.00 C ATOM 537 CG LYS B 37 -0.899 3.032 6.197 1.00 0.00 C ATOM 538 CD LYS B 37 -0.529 4.053 7.279 1.00 0.00 C ATOM 539 CE LYS B 37 0.054 3.310 8.486 1.00 0.00 C ATOM 540 NZ LYS B 37 0.508 4.231 9.542 1.00 0.00 N ATOM 0 H LYS B 37 -0.848 2.254 3.462 1.00 0.00 H new ATOM 0 HA LYS B 37 -2.930 1.668 5.279 1.00 0.00 H new ATOM 0 HB2 LYS B 37 -1.452 4.216 4.473 1.00 0.00 H new ATOM 0 HB3 LYS B 37 -2.664 4.196 5.739 1.00 0.00 H new ATOM 0 HG2 LYS B 37 -1.290 2.131 6.669 1.00 0.00 H new ATOM 0 HG3 LYS B 37 -0.001 2.742 5.651 1.00 0.00 H new ATOM 0 HD2 LYS B 37 0.196 4.768 6.890 1.00 0.00 H new ATOM 0 HD3 LYS B 37 -1.410 4.622 7.577 1.00 0.00 H new ATOM 0 HE2 LYS B 37 -0.699 2.636 8.894 1.00 0.00 H new ATOM 0 HE3 LYS B 37 0.891 2.693 8.160 1.00 0.00 H new ATOM 0 HZ1 LYS B 37 0.894 3.684 10.337 1.00 0.00 H new ATOM 0 HZ2 LYS B 37 1.246 4.858 9.162 1.00 0.00 H new ATOM 0 HZ3 LYS B 37 -0.295 4.803 9.873 1.00 0.00 H new ATOM 554 N ASP B 38 -3.757 3.440 2.632 1.00 0.00 N ATOM 555 CA ASP B 38 -4.843 4.017 1.845 1.00 0.00 C ATOM 556 C ASP B 38 -5.292 3.039 0.759 1.00 0.00 C ATOM 557 O ASP B 38 -5.845 3.454 -0.257 1.00 0.00 O ATOM 558 CB ASP B 38 -4.362 5.329 1.205 1.00 0.00 C ATOM 559 CG ASP B 38 -5.484 6.137 0.548 1.00 0.00 C ATOM 560 OD1 ASP B 38 -6.606 6.134 1.103 1.00 0.00 O ATOM 561 OD2 ASP B 38 -5.200 6.737 -0.511 1.00 0.00 O ATOM 0 H ASP B 38 -2.850 3.511 2.170 1.00 0.00 H new ATOM 0 HA ASP B 38 -5.692 4.219 2.499 1.00 0.00 H new ATOM 0 HB2 ASP B 38 -3.883 5.942 1.969 1.00 0.00 H new ATOM 0 HB3 ASP B 38 -3.603 5.102 0.457 1.00 0.00 H new ATOM 566 N CYS B 39 -5.037 1.740 0.936 1.00 0.00 N ATOM 567 CA CYS B 39 -5.263 0.787 -0.131 1.00 0.00 C ATOM 568 C CYS B 39 -6.759 0.485 -0.310 1.00 0.00 C ATOM 569 O CYS B 39 -7.398 0.019 0.633 1.00 0.00 O ATOM 570 CB CYS B 39 -4.480 -0.483 0.151 1.00 0.00 C ATOM 571 SG CYS B 39 -4.480 -1.619 -1.249 1.00 0.00 S ATOM 0 H CYS B 39 -4.678 1.336 1.801 1.00 0.00 H new ATOM 0 HA CYS B 39 -4.913 1.222 -1.067 1.00 0.00 H new ATOM 0 HB2 CYS B 39 -3.452 -0.224 0.404 1.00 0.00 H new ATOM 0 HB3 CYS B 39 -4.906 -0.983 1.021 1.00 0.00 H new ATOM 0 HG CYS B 39 -4.133 -0.980 -2.327 1.00 0.00 H new ATOM 576 N PRO B 40 -7.331 0.736 -1.501 1.00 0.00 N ATOM 577 CA PRO B 40 -8.713 0.445 -1.828 1.00 0.00 C ATOM 578 C PRO B 40 -8.921 -1.011 -2.255 1.00 0.00 C ATOM 579 O PRO B 40 -10.010 -1.553 -2.063 1.00 0.00 O ATOM 580 CB PRO B 40 -9.051 1.422 -2.944 1.00 0.00 C ATOM 581 CG PRO B 40 -7.749 1.499 -3.736 1.00 0.00 C ATOM 582 CD PRO B 40 -6.686 1.357 -2.645 1.00 0.00 C ATOM 0 HA PRO B 40 -9.367 0.563 -0.964 1.00 0.00 H new ATOM 0 HB2 PRO B 40 -9.877 1.063 -3.558 1.00 0.00 H new ATOM 0 HB3 PRO B 40 -9.344 2.396 -2.553 1.00 0.00 H new ATOM 0 HG2 PRO B 40 -7.678 0.703 -4.477 1.00 0.00 H new ATOM 0 HG3 PRO B 40 -7.656 2.443 -4.272 1.00 0.00 H new ATOM 0 HD2 PRO B 40 -5.853 0.748 -2.995 1.00 0.00 H new ATOM 0 HD3 PRO B 40 -6.278 2.331 -2.376 1.00 0.00 H new ATOM 590 N LYS B 41 -7.895 -1.647 -2.837 1.00 0.00 N ATOM 591 CA LYS B 41 -7.966 -3.012 -3.319 1.00 0.00 C ATOM 592 C LYS B 41 -8.033 -3.970 -2.136 1.00 0.00 C ATOM 593 O LYS B 41 -8.731 -4.981 -2.187 1.00 0.00 O ATOM 594 CB LYS B 41 -6.731 -3.306 -4.176 1.00 0.00 C ATOM 595 CG LYS B 41 -6.408 -2.222 -5.215 1.00 0.00 C ATOM 596 CD LYS B 41 -7.093 -2.373 -6.575 1.00 0.00 C ATOM 597 CE LYS B 41 -8.617 -2.209 -6.558 1.00 0.00 C ATOM 598 NZ LYS B 41 -9.307 -3.509 -6.480 1.00 0.00 N ATOM 0 H LYS B 41 -6.984 -1.212 -2.983 1.00 0.00 H new ATOM 0 HA LYS B 41 -8.862 -3.146 -3.926 1.00 0.00 H new ATOM 0 HB2 LYS B 41 -5.870 -3.431 -3.520 1.00 0.00 H new ATOM 0 HB3 LYS B 41 -6.879 -4.254 -4.692 1.00 0.00 H new ATOM 0 HG2 LYS B 41 -6.682 -1.253 -4.798 1.00 0.00 H new ATOM 0 HG3 LYS B 41 -5.330 -2.207 -5.373 1.00 0.00 H new ATOM 0 HD2 LYS B 41 -6.672 -1.637 -7.260 1.00 0.00 H new ATOM 0 HD3 LYS B 41 -6.854 -3.357 -6.978 1.00 0.00 H new ATOM 0 HE2 LYS B 41 -8.907 -1.592 -5.707 1.00 0.00 H new ATOM 0 HE3 LYS B 41 -8.936 -1.682 -7.457 1.00 0.00 H new ATOM 0 HZ1 LYS B 41 -10.266 -3.371 -6.103 1.00 0.00 H new ATOM 0 HZ2 LYS B 41 -9.365 -3.929 -7.430 1.00 0.00 H new ATOM 0 HZ3 LYS B 41 -8.777 -4.146 -5.852 1.00 0.00 H new ATOM 612 N LYS B 42 -7.329 -3.610 -1.061 1.00 0.00 N ATOM 613 CA LYS B 42 -7.367 -4.257 0.223 1.00 0.00 C ATOM 614 C LYS B 42 -8.751 -4.096 0.845 1.00 0.00 C ATOM 615 O LYS B 42 -9.522 -3.244 0.407 1.00 0.00 O ATOM 616 CB LYS B 42 -6.284 -3.612 1.090 1.00 0.00 C ATOM 617 CG LYS B 42 -5.041 -4.498 1.200 1.00 0.00 C ATOM 618 CD LYS B 42 -3.798 -3.755 1.712 1.00 0.00 C ATOM 619 CE LYS B 42 -3.960 -3.163 3.116 1.00 0.00 C ATOM 620 NZ LYS B 42 -4.258 -4.197 4.121 1.00 0.00 N ATOM 0 H LYS B 42 -6.688 -2.817 -1.079 1.00 0.00 H new ATOM 0 HA LYS B 42 -7.178 -5.327 0.134 1.00 0.00 H new ATOM 0 HB2 LYS B 42 -6.006 -2.647 0.666 1.00 0.00 H new ATOM 0 HB3 LYS B 42 -6.683 -3.420 2.086 1.00 0.00 H new ATOM 0 HG2 LYS B 42 -5.257 -5.331 1.869 1.00 0.00 H new ATOM 0 HG3 LYS B 42 -4.821 -4.924 0.221 1.00 0.00 H new ATOM 0 HD2 LYS B 42 -2.952 -4.442 1.714 1.00 0.00 H new ATOM 0 HD3 LYS B 42 -3.555 -2.952 1.016 1.00 0.00 H new ATOM 0 HE2 LYS B 42 -3.046 -2.639 3.396 1.00 0.00 H new ATOM 0 HE3 LYS B 42 -4.762 -2.424 3.107 1.00 0.00 H new ATOM 0 HZ1 LYS B 42 -4.293 -3.763 5.066 1.00 0.00 H new ATOM 0 HZ2 LYS B 42 -5.177 -4.635 3.907 1.00 0.00 H new ATOM 0 HZ3 LYS B 42 -3.515 -4.925 4.101 1.00 0.00 H new